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Li3Ce2CrS6

Alexandria ALEX

Alex-ID: agm004641237 · Space group: C2/m (#12)

Basic Information

Formula
Li3Ce2CrS6
Alex-ID
agm004641237
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.90
ų
Cell a
6.7243
Å
Cell b
6.7243
Å
Cell c
6.5068
Å
α angle
99.58
°
β angle
99.58
°
γ angle
120.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ce2CrS6
Li
3.00 · 25.0%
Ce
2.00 · 16.7%
Cr
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
-1.7732
eV/atom
Corrected total energy
-73.2756
eV
Raw total energy
-69.2948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
13.7102
Total magnetisation
5.0151
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ce2S3 LiCrS2 Li2S

Computed at

2022-06-27 19:07:29.428397

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004641237).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004641237
data_agm004641237
_cell_length_a     6.72427
_cell_length_b     6.72427
_cell_length_c     6.50684
_cell_angle_alpha  99.58130
_cell_angle_beta   99.58130
_cell_angle_gamma  120.12707
_cell_volume       239.89674
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.15131 0.84869 0.50000 1.00000
  Li2 Li 0.84869 0.15131 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.33141 0.66859 0.00000 1.00000
  Ce2 Ce 0.66859 0.33141 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  S1 S 0.91739 0.61067 0.75020 1.00000
  S2 S 0.77085 0.77085 0.24115 1.00000
  S3 S 0.08261 0.38933 0.24980 1.00000
  S4 S 0.61067 0.91739 0.75020 1.00000
  S5 S 0.22915 0.22915 0.75885 1.00000
  S6 S 0.38933 0.08261 0.24980 1.00000
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